 | | 382 | | Name: | (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE | | Formula: | C22 H23 F2 N7 O | | SMILES: | FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4 | | InChi: | InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1 | | Synonyms: | N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE | | Definition date: | 2005-04-28 | | Last modified: | 2021-03-13 | | Identifier: | N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine |
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 | | 3BF | | Name: | thiazotropsin B | | Formula: | C25 H36 N9 O4 S | | SMILES: | O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C | | InChi: | InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1 | | Synonyms: | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium | | Definition date: | 2014-07-17 | | Last modified: | 2021-03-13 | | Release date: | 2014-07-30 | | Identifier: | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium |
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 | | O1C | | Name: | 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 | | Formula: | C30 H50 O4 | | SMILES: | OC1CC(C(=C)C(O)C1CCCO)=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 | | InChi: | InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 | | Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E) | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | 3CU | | Name: | CASUARINE | | Formula: | C8 H15 N O5 | | SMILES: | OC2C(O)C1N(C(C(O)C1O)CO)C2 | | InChi: | InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 | | Synonyms: | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol | | Definition date: | 2008-03-28 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
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 | | 3EK | | Name: | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid | | Formula: | C24 H26 F N5 O3 | | SMILES: | Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C | | InChi: | InChI=1S/C24H26FN5O3/c1-15-10-19(11-21(28-15)23(31)26-12-16-4-8-20(25)9-5-16)22-27-14-30(29-22)13-17-2-6-18(7-3-17)24(32)33/h4-5,8-11,14,17-18H,2-3,6-7,12-13H2,1H3,(H,26,31)(H,32,33)/t17-,18- | | Synonyms: | (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid | | Definition date: | 2009-10-29 | | Last modified: | 2021-03-13 | | Identifier: | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid |
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 | | O5W | | Name: | [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C21 H28 N7 O13 P2 | | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CO[P-](=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O | | InChi: | InChI=1S/C21H27N7O13P2/c1-10-5-27(21(31)25-20(10)30)15-3-11(29)13(39-15)6-38-43(35,36)41-12-4-16(40-14(12)7-37-42(32,33)34)28-9-23-17-18(22)26(2)8-24-19(17)28/h5,8-9,11-16,22,29H,3-4,6-7H2,1-2H3,(H2,25,30,31,32,33,34)/q-2/p+1/t11-,12-,13+,14+,15+,16+/m0/s1 | | Synonyms: | [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | | Definition date: | 2020-02-10 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-09 | | Identifier: | 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-1-ium-9-yl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolan-3-yl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
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 | | O60 | | Name: | decane-1,10-diyl disulfamate | | Formula: | C10 H24 N2 O6 S2 | | SMILES: | O=S(=O)(OCCCCCCCCCCOS(=O)(=O)N)N | | InChi: | InChI=1S/C10H24N2O6S2/c11-19(13,14)17-9-7-5-3-1-2-4-6-8-10-18-20(12,15)16/h1-10H2,(H2,11,13,14)(H2,12,15,16) | | Synonyms: | 1,10-decanediol disulfamate | | Definition date: | 2009-07-20 | | Last modified: | 2021-03-13 | | Identifier: | decane-1,10-diyl disulfamate |
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 | | O8G | | Name: | 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine | | Formula: | C13 H14 N6 O2 S | | SMILES: | [N-]=[N+]=NCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3 | | InChi: | InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2 | | Synonyms: | 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone | | Definition date: | 2010-08-05 | | Last modified: | 2021-03-13 | | Identifier: | 2-azido-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone |
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 | | OCC | | Name: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 | | Formula: | C30 H50 O5 | | SMILES: | O(CCCO)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C | | InChi: | InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28+,30-/m1/s1 | | Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) | | Definition date: | 2006-06-19 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | OFF | | Name: | 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID | | Formula: | C23 H20 O10 | | SMILES: | O=C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O | | InChi: | InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1 | | Synonyms: | 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID | | Definition date: | 2007-01-26 | | Last modified: | 2021-03-13 | | Identifier: | 2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid |
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 | | ACP | | Name: | PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Formula: | C11 H18 N5 O12 P3 | | SMILES: | O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | | Synonyms: | ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine |
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 | | ACQ | | Name: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Formula: | C11 H19 N5 O15 P4 | | SMILES: | O=P(O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 | | Synonyms: | ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE | | Definition date: | 2001-06-12 | | Last modified: | 2021-03-13 | | Identifier: | 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]oxy}phosphoryl]adenosine |
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 | | AD8 | | Name: | 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone | | Formula: | C15 H20 N2 O | | SMILES: | O=C(C13CC2CC(CC(C1)C2)C3)Cn4ccnc4 | | InChi: | InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15- | | Synonyms: | 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone | | Definition date: | 2008-05-12 | | Last modified: | 2021-03-13 | | Identifier: | 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone |
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 | | AEJ | | Name: | (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL | | Formula: | C29 H33 N3 O | | SMILES: | Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6 | | InChi: | InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1 | | Synonyms: | 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL | | Definition date: | 2004-10-14 | | Last modified: | 2021-03-13 | | Identifier: | (1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
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 | | AER | | Name: | Abiraterone | | Formula: | C24 H31 N O | | SMILES: | OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4 | | InChi: | InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 | | Synonyms: | (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | | Definition date: | 2011-05-06 | | Last modified: | 2021-03-13 | | Identifier: | (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
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 | | AFH | | Name: | ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE | | Formula: | C17 H26 F N5 O15 P2 | | SMILES: | O=P(OC1OC(C(O)C(O)C1F)C(O)CO)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O | | InChi: | InChI=1S/C17H26FN5O15P2/c18-7-10(27)11(28)13(5(25)1-24)36-17(7)37-40(32,33)38-39(30,31)34-2-6-9(26)12(29)16(35-6)23-4-22-8-14(19)20-3-21-15(8)23/h3-7,9-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,33)(H2,19,20,21)/t5-,6+,7+,9+,10+,11-,12+,13+,16+,17-/m0/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2-DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL DIHYDROGEN DIPHOSPHATE | | Definition date: | 2006-07-24 | | Last modified: | 2021-03-13 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-fluoro-4,5-dihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | AFJ | | Name: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide | | Formula: | C25 H49 N3 O4 S | | SMILES: | O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)CCC(C)C | | InChi: | InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1 | | Synonyms: | (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic acid butylamide | | Definition date: | 2008-07-21 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide |
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 | | AH1 | | Name: | AHA001 | | Formula: | C33 H34 N2 O5 | | SMILES: | O=C1N(C(C(O)C(O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc5ccccc5 | | InChi: | InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1 | | Synonyms: | (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one |
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 | | AI2 | | Name: | 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL | | Formula: | C5 H10 B O7 | | SMILES: | OC1C2(O[B-](OC2(OC1)C)(O)O)O | | InChi: | InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 | | Synonyms: | (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE | | Definition date: | 2001-09-13 | | Last modified: | 2021-03-13 | | Identifier: | dihydroxy[(2S,3R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrolato(2-)-kappa~2~O~2~,O~3~]borate(1-) (non-preferred name) |
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 | | AJI | | Name: | 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide | | Formula: | C19 H15 F N6 O S3 | | SMILES: | O=C(Nc1nc(cs1)C)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3 | | InChi: | InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27) | | Synonyms: | 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide | | Definition date: | 2009-03-24 | | Last modified: | 2021-03-13 | | Identifier: | 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide |
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 | | AJN | | Name: | Ajmalicine | | Formula: | C21 H24 N2 O3 | | SMILES: | O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C | | InChi: | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 | | Synonyms: | methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate | | Definition date: | 2014-10-15 | | Last modified: | 2021-03-13 | | Release date: | 2015-01-14 | | Identifier: | methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate |
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 | | 3L0 | | Name: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one | | Formula: | C23 H27 N5 O2 | | SMILES: | O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C | | InChi: | InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1 | | Synonyms: | (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | | Definition date: | 2014-09-10 | | Last modified: | 2021-03-13 | | Release date: | 2014-10-08 | | Identifier: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one |
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 | | 3L9 | | Name: | Montbretin A | | Formula: | C53 H64 O33 | | SMILES: | O=C(OCC8OC(OC6C(O)C(O)C(OC6OC=1C(=O)c5c(O)cc(O)cc5OC=1c4cc(O)c(OC3OCC(OC2OC(C)C(O)C(O)C2O)C(O)C3O)c(O)c4)C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C8O)C=Cc9ccc(O)c(O)c9 | | InChi: | InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1 | | Synonyms: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside | | Definition date: | 2014-09-12 | | Last modified: | 2021-03-13 | | Release date: | 2015-07-15 | | Identifier: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside |
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 | | AKC | | Name: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE | | Formula: | C36 H39 N3 O7 | | SMILES: | O=C(OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6 | | InChi: | InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1 | | Synonyms: | 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE | | Definition date: | 2005-10-19 | | Last modified: | 2021-03-13 | | Identifier: | 2-ethoxyethyl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(3aR,8R,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
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 | | AKM | | Name: | [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | | Formula: | C17 H29 N3 O14 P2 | | SMILES: | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)(O)C(N)(C3)C)C)O)O)C | | InChi: | InChI=1S/C17H29N3O14P2/c1-8-6-20(15(23)19-14(8)22)12-4-10(21)11(32-12)7-30-35(26,27)34-36(28,29)33-13-5-16(3,18)17(24,25)9(2)31-13/h6,9-13,21,24-25H,4-5,7,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,22,23)/t9-,10+,11-,12-,13-,16+/m1/s1 | | Synonyms: | dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4) | | Definition date: | 2013-04-29 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S,6R)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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